3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one

C14H20F3N3O2 — CID 128996731

IUPAC3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)(O)CC(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,22)6-11(21)20-5-3-4-9(8-20)12-18-7-10(19-12)14(15,16)17/h7,9,22H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyNMLASILXWWJZMK-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.30
Rot. Bonds3

About 3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one

3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 128996731) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one
PubChem CID128996731
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)(O)CC(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,22)6-11(21)20-5-3-4-9(8-20)12-18-7-10(19-12)14(15,16)17/h7,9,22H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyNMLASILXWWJZMK-UHFFFAOYSA-N
XLogP2.30
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one (CID 128996731) is 3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one is CC(C)(O)CC(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1.
What is the InChIKey of 3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is NMLASILXWWJZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-13(2,22)6-11(21)20-5-3-4-9(8-20)12-18-7-10(19-12)14(15,16)17/h7,9,22H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one?
3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 319.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 128996731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).